(2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C43H51N5O8S2 — CID 59990837

About (2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 59990837) has the molecular formula C43H51N5O8S2 and a molecular weight of 830.04 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 59990837
• Molecular Formula: C43H51N5O8S2
• Molecular Weight: 830.04 g/mol
• Exact Mass: 829.32
• IUPAC Name: (2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C43H51N5O8S2/c1-9-27-23-43(27,40(52)47-58(53,54)36-16-13-19-57-36)46-38(50)33-21-29(25-48(33)39(51)37(42(5,6)7)45-35(49)24-41(2,3)4)56-34-22-31(26-14-11-10-12-15-26)44-32-20-28(55-8)17-18-30(32)34/h9-20,22,27,29,33,37H,1,21,23-25H2,2-8H3,(H,45,49)(H,46,50)(H,47,52)/t27?,29-,33+,37-,43-/m1/s1
• InChIKey: AGMIOGGTJNQONZ-UEFNGYAHSA-N
• XLogP: 5.85
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.04
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 59990837) is (2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1cccs1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is AGMIOGGTJNQONZ-UEFNGYAHSA-N. The full InChI is InChI=1S/C43H51N5O8S2/c1-9-27-23-43(27,40(52)47-58(53,54)36-16-13-19-57-36)46-38(50)33-21-29(25-48(33)39(51)37(42(5,6)7)45-35(49)24-41(2,3)4)56-34-22-31(26-14-11-10-12-15-26)44-32-20-28(55-8)17-18-30(32)34/h9-20,22,27,29,33,37H,1,21,23-25H2,2-8H3,(H,45,49)(H,46,50)(H,47,52)/t27?,29-,33+,37-,43-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 830.04 g/mol, XLogP of 5.85, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59990837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).